1-(2,5-Dioxoimidazolidin-4-yl)urea

Introduction

CAS No. :	97-59-6	MDL No. :	MFCD00005260
Formula :	C4H6N4O3	Boiling Point :	-
Linear Structure Formula :	C3N2H3O2NHC(O)NH2	InChI Key :	POJWUDADGALRAB-UHFFFAOYSA-N
M.W :	158.12	Pubchem ID :	204
Synonyms :	5-Ureidohydantoin;NSC 7606;SD 101;(±)-Allantoin;Glyoxyldiureide	Chemical Name :	1-(2,5-Dioxoimidazolidin-4-yl)urea

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	39.55
TPSA :	113.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.28
Log Po/w (XLOGP3) :	-2.17
Log Po/w (WLOGP) :	-2.94
Log Po/w (MLOGP) :	-2.25
Log Po/w (SILICOS-IT) :	-2.03
Consensus Log Po/w :	-1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.68
Solubility :	755.0 mg/ml ; 4.77 mol/l
Class :	Highly soluble
Log S (Ali) :	0.32
Solubility :	331.0 mg/ml ; 2.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.01
Solubility :	162.0 mg/ml ; 1.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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